Theory of electron transport through single molecules of polyaniline

  • Lee M
  • Speyer G
  • Sankey O
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We present theoretical results for the electron transport
properties of the organic molecule polyaniline, especially
leucoemeraldine (LEB), the fully reduced form. The electron
tunnelling characteristics of these chain-like molecules are
described by their complex band-structure. We explore how the
bandgap and tunnelling decay parameter b depend on the oxidation
state of the molecule and on the torsion angle between rings. It is
found that the metal Fermi level lies near the HOMO for gold
contacts with a single leucoemeraldine molecule, which results in
non-linear I-V characteristics. The conductance of a hepta-aniline
(LEB) oligomer is obtained from a first-principles I-V curve and
compared with the recent experimental results. We examine the effect
of stretching of the molecule on its conductance to explain the
discrepancy between the theoretical simulations and single-molecule
conductance measurement experiment.

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  • Myeong H Lee

  • Gil Speyer

  • Otto F Sankey

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